N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide

C22H25N3O5 — CID 2937240

IUPACN-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-30-20-8-2-16(3-9-20)10-13-23-21(26)17-11-14-24(15-12-17)22(27)18-4-6-19(7-5-18)25(28)29/h2-9,17H,10-15H2,1H3,(H,23,26)
InChIKeyUTIABIDHIARYKK-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.81
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide (PubChem CID 2937240) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
PubChem CID2937240
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-30-20-8-2-16(3-9-20)10-13-23-21(26)17-11-14-24(15-12-17)22(27)18-4-6-19(7-5-18)25(28)29/h2-9,17H,10-15H2,1H3,(H,23,26)
InChIKeyUTIABIDHIARYKK-UHFFFAOYSA-N
XLogP2.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide (CID 2937240) is N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
The InChIKey is UTIABIDHIARYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-30-20-8-2-16(3-9-20)10-13-23-21(26)17-11-14-24(15-12-17)22(27)18-4-6-19(7-5-18)25(28)29/h2-9,17H,10-15H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 2937240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).